methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate

C10H15N3O4 — CID 54586559

IUPACmethyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)NC(Cc1cncn1C)C(=O)OC
InChIInChI=1S/C10H15N3O4/c1-13-6-11-5-7(13)4-8(9(14)16-2)12-10(15)17-3/h5-6,8H,4H2,1-3H3,(H,12,15)
InChIKeyJPHHKAWWKOJODV-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.14
Rot. Bonds4

About methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate

methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 54586559) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate
PubChem CID54586559
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Namemethyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate
SMILESCOC(=O)NC(Cc1cncn1C)C(=O)OC
InChIInChI=1S/C10H15N3O4/c1-13-6-11-5-7(13)4-8(9(14)16-2)12-10(15)17-3/h5-6,8H,4H2,1-3H3,(H,12,15)
InChIKeyJPHHKAWWKOJODV-UHFFFAOYSA-N
XLogP-0.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Carnosine
CID 439224
Anserine
CID 112072
Polaprezinc
CID 9817450
3-Methyl-L-Histidine
CID 64969
1-Methyl-L-histidine
CID 92105
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
N-Acetyl-L-histidine
CID 75619
N-Acetyl-L-carnosine
CID 9903482
(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate
CID 6992100
N(tele)-methyl-L-histidine zwitterion
CID 7020397
Beta-Alanylhistidine
CID 9369
Homocarnosine
CID 10243361

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate (CID 54586559) is methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate is COC(=O)NC(Cc1cncn1C)C(=O)OC.
What is the InChIKey of methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is JPHHKAWWKOJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-13-6-11-5-7(13)4-8(9(14)16-2)12-10(15)17-3/h5-6,8H,4H2,1-3H3,(H,12,15).
What are the key properties of methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate?
methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 241.25 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 54586559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).